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K2CeAsS5

Alexandria ALEX

Alex-ID: agm005159292 · Space group: Cmc2_1 (#36)

Basic Information

Formula
K2CeAsS5
Alex-ID
agm005159292
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
530.75
ų
Cell a
4.2842
Å
Cell b
9.4751
Å
Cell c
13.4225
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2CeAsS5
K
4.00 · 22.2%
Ce
2.00 · 11.1%
As
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0746
eV/atom
Formation energy
-1.4260
eV/atom
Corrected total energy
-92.5187
eV
Raw total energy
-85.8841
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
4.7459
Total magnetisation
0.1831
μB

Additional Information

Prototype ID

ABC2D5_217_spg36

Decomposition

K2CeS3 KAsS2 CeS3

Computed at

2023-01-19 13:52:54.123509

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005159292).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005159292
data_agm005159292
_cell_length_a     4.28416
_cell_length_b     9.47515
_cell_length_c     13.42251
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.06601
_cell_volume       530.75430
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  K1 K 0.87490 0.74980 0.83652 1.00000
  K2 K 0.11892 0.23783 0.67616 1.00000
  K3 K 0.12510 0.25020 0.33652 1.00000
  K4 K 0.88108 0.76217 0.17616 1.00000
  Ce1 Ce 0.79719 0.59439 0.53803 1.00000
  Ce2 Ce 0.20281 0.40561 0.03803 1.00000
  As1 As 0.55749 0.11497 0.92480 1.00000
  As2 As 0.44251 0.88503 0.42480 1.00000
  S1 S 0.33645 0.67291 0.00761 1.00000
  S2 S 0.67918 0.35837 0.89430 1.00000
  S3 S 0.50494 0.00988 0.78187 1.00000
  S4 S 0.30591 0.61181 0.65979 1.00000
  S5 S 0.95592 0.91183 0.50489 1.00000
  S6 S 0.66355 0.32709 0.50761 1.00000
  S7 S 0.32082 0.64163 0.39430 1.00000
  S8 S 0.49506 0.99012 0.28187 1.00000
  S9 S 0.69409 0.38819 0.15979 1.00000
  S10 S 0.04408 0.08817 0.00489 1.00000
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